4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C17H15FN2OS — CID 18591005

IUPAC4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1c1ccccc1)c1cc(F)ccc1O2
InChIInChI=1S/C17H15FN2OS/c1-17-10-14(13-9-11(18)7-8-15(13)21-17)19-16(22)20(17)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,22)
InChIKeyMDMCCJKKIVUZSU-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.76
Rot. Bonds1

About 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 18591005) has the molecular formula C17H15FN2OS and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID18591005
Molecular FormulaC17H15FN2OS
Molecular Weight314.38 g/mol
Exact Mass314.09
IUPAC Name4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1c1ccccc1)c1cc(F)ccc1O2
InChIInChI=1S/C17H15FN2OS/c1-17-10-14(13-9-11(18)7-8-15(13)21-17)19-16(22)20(17)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,22)
InChIKeyMDMCCJKKIVUZSU-UHFFFAOYSA-N
XLogP3.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 18591005) is 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC12CC(NC(=S)N1c1ccccc1)c1cc(F)ccc1O2.
What is the InChIKey of 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is MDMCCJKKIVUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-17-10-14(13-9-11(18)7-8-15(13)21-17)19-16(22)20(17)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,22).
What are the key properties of 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 314.38 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 18591005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).